[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate

C23H23NO3 — CID 7785327

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C23H23NO3/c1-3-16(2)17-11-13-19(14-12-17)24-22(25)15-27-23(26)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,16H,3,15H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeySNGAAQNWCPLVTC-INIZCTEOSA-N
MW361.44 g/mol
LogP5.15
Rot. Bonds6

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 7785327) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID7785327
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C23H23NO3/c1-3-16(2)17-11-13-19(14-12-17)24-22(25)15-27-23(26)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,16H,3,15H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeySNGAAQNWCPLVTC-INIZCTEOSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
N-[4-[(2R)-butan-2-yl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 7765844
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 3608842
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224219

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate (CID 7785327) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is SNGAAQNWCPLVTC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23NO3/c1-3-16(2)17-11-13-19(14-12-17)24-22(25)15-27-23(26)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,16H,3,15H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 7785327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).